Data quality metrics extracted from 7w81.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "2f2a8a831932ac6cb5207bf7d3f55e52",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.91,
    "b": 95.31,
    "c": 99.44,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.43,1.8],
    "number_observations_unique": 43510,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 12.3
      },
      {
        "type": "Completeness",
        "value": 97.6
      },
      {
        "type": "Redundancy",
        "value": 5.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.9,1.8],
      "number_observations_unique": 6048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.454
        },
        {
          "type": "R(pim)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 94.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.865
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):